QSAR’s

Van Gestel, C.A.M. and Ma, W.-C. Development of QSAR s in soil ecotoxicology earthworm toxicity and soil sorption of chlorophenols, chlorobenzenes and chloroanilines. Water, Air, SoilPollut, 69(3-4) 265-276, 1993. 

Peijnenburg, W. J. M., Hart, M. J. T., den Hollander, H. A., van de Meent, D., Verboom, H.H. Wolfe, N. L. (1992). QSAR s for predicting reductive transformation rate constants of halogenated aromatic hydrocarbons in anoxic sediment systems. Environmental Toxicology and Chemistry, 11, 301-14. 

Good, A.C., Peterson, S.J. and Richards, W.G. (1993a). QSAR s from Similarity Matrices. Tbch-nique Validation and Application in the Comparison of Different Similarity Evaluation Methods. J.Med.Chem.,36, 2929-2937. 

Wold, S. (1991). Validation of QSAR s. Quant.Struct.-Act.Relat., 10,191-193. 

Summary The two QSAR s constructed in this current study... 

Gola, J., Obrezanova, O., Champness, E. and Segall, M. (2006) ADMET property prediction the state of the art and current challenges. QSAR S, Combinatorial Science, 25, 1172-1180. 

Gruber, C., and V. Bub. 1989. Quantum mechanically calculated properties for the development of quantitative structure-activity relationships (QSAR S) Pk values of phenols and aromatic and aliphatic carboxylic acids. Chemosphere 19 1595-1609. 

Carlsen L, Sorensen PB, Thomsen M (2001) Partial Order Ranking-Based QSAR s Estimation of Solubilities and Octanol-Water Partitioning. Chemosphere 43 295-302... 

Carlsen L., Sorensen PB, Thomsen M, Bruggemann R (2002) QSAR s Based on Partial Order Ranking. SAR and QSAR in Environ Res 13 153-165 Carlsen L (2004) Giving Molecules an Identity. On the Interplay between QSARs and Partial Order Ranking. Molecules 9 1010-1018... 

Good AC, Peterson SJ, Richards WG. QSAR s from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods. J Med Chem 1993 36 2929-2937. 

Martin, Y.C. and Muchmore, S. (2009) Beyond QSAR lead hopping to different structures. QSAR S, Combinatorial Science, 28, 797-801. 

In some cases the MTDjk values are degenerated because of topological nature of the descriptor X, whose values are only 0 or 1. This degeneracy will affect the statistical quality of the QSAR s and the rehability of inferences based on the MTD procedure. For example, the MTD method in its original form cannot discriminate between different non-hydrogen atoms or groups, such as O, C, N, S, OH, NH2, CH2, CH3, etc. 

McCarty, L.S. 1986. The relationship between aquatic toxicity QSAR s and bioconcentration for some organic chemicals. Environ. Toxicol. Chem. 5 1071-1080... 

Finally, under research and development, there are a number of software packages (quantitative structure activity relationships, QSAR s models) to predict effects on human health and related toxicities (e.g. Toxicity Prediction by Komputer Assisted Technology, TOPKAT model, Accelerys Inc., 2002). These systems are nsed because they are user friendly and fast and they can also predict toxicity directly from chemical strncture (Cronin et al, 2003). 

The work described here consists of two types of approaches to the steric fit problem, The first approach consists of developing new parameters to describe different characteristics of the molecular shape Ci.e, branching, bulkiness) this is done by means of topological indices. The second approach is based on minimal steric differences, a measure for steric misfit which depends not only on molecular shape,but also on the receptor and allows a guess of the shape of the receptor cavity. Brief reviews will be given on other steric parameters which will often be compared, in QSAR s, with parameters developed by the authors of these Lecture Notes, Electronic parameters and hydrophobi-city-intermolecular force parameters, to be used together with steric parameters in OSAR s, are also briefly discussed. Other items include the metric introduced by minimal steric difference and computer programs developed in connection with our steric parameters. 

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